tert-butyl 3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;tert-butyl 3-[4-(4-prop-2-enylsulfanylphenoxy)phenyl]propanoate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;1-isocyano-4-(4-prop-2-enylsulfanylphenoxy)benzene;4-prop-2-enylsulfanylphenol;4-sulfanylphenol;[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methylazanium;chloride

C113H125ClN2O20S9 — CID 157094757

IUPACtert-butyl 3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;tert-butyl 3-[4-(4-prop-2-enylsulfanylphenoxy)phenyl]propanoate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;1-isocyano-4-(4-prop-2-enylsulfanylphenoxy)benzene;4-prop-2-enylsulfanylphenol;4-sulfanylphenol;[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methylazanium;chloride
SMILESC=CCSc1ccc(O)cc1.C=CCSc1ccc(Oc2ccc(CCC(=O)OC(C)(C)C)cc2)cc1.CC(C)(C)OC(=O)CCc1ccc(Oc2ccc(S(=O)(=O)CC3CO3)cc2)cc1.CC(C)(C)OC(=O)CCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.Oc1ccc(S)cc1.[C-]#[N+]c1ccc(Oc2ccc(SCC=C)cc2)cc1.[Cl-].[NH3+]Cc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C22H26O6S.C22H26O5S2.C22H26O3S.C16H17NO3S2.C16H13NOS.C9H10OS.C6H6OS.ClH/c1-22(2,3)28-21(23)13-6-16-4-7-17(8-5-16)27-18-9-11-20(12-10-18)29(24,25)15-19-14-26-19;1-22(2,3)27-21(23)13-6-16-4-7-17(8-5-16)26-18-9-11-20(12-10-18)29(24,25)15-19-14-28-19;1-5-16-26-20-13-11-19(12-14-20)24-18-9-6-17(7-10-18)8-15-21(23)25-22(2,3)4;17-9-12-1-3-13(4-2-12)20-14-5-7-16(8-6-14)22(18,19)11-15-10-21-15;1-3-12-19-16-10-8-15(9-11-16)18-14-6-4-13(17-2)5-7-14;1-2-7-11-9-5-3-8(10)4-6-9;7-5-1-3-6(8)4-2-5;/h2*4-5,7-12,19H,6,13-15H2,1-3H3;5-7,9-14H,1,8,15-16H2,2-4H3;1-8,15H,9-11,17H2;3-11H,1,12H2;2-6,10H,1,7H2;1-4,7-8H;1H
InChIKeyVICYDCYACMCGJH-UHFFFAOYSA-N
MW2155.29 g/mol
LogP23.37
Rot. Bonds38

About tert-butyl 3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;tert-butyl 3-[4-(4-prop-2-enylsulfanylphenoxy)phenyl]propanoate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;1-isocyano-4-(4-prop-2-enylsulfanylphenoxy)benzene;4-prop-2-enylsulfanylphenol;4-sulfanylphenol;[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methylazanium;chloride

tert-butyl 3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;tert-butyl 3-[4-(4-prop-2-enylsulfanylphenoxy)phenyl]propanoate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;1-isocyano-4-(4-prop-2-enylsulfanylphenoxy)benzene;4-prop-2-enylsulfanylphenol;4-sulfanylphenol;[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methylazanium;chloride (PubChem CID 157094757) has the molecular formula C113H125ClN2O20S9 and a molecular weight of 2155.29 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;tert-butyl 3-[4-(4-prop-2-enylsulfanylphenoxy)phenyl]propanoate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;1-isocyano-4-(4-prop-2-enylsulfanylphenoxy)benzene;4-prop-2-enylsulfanylphenol;4-sulfanylphenol;[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methylazanium;chloride.

Molecular Properties

Compound Nametert-butyl 3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;tert-butyl 3-[4-(4-prop-2-enylsulfanylphenoxy)phenyl]propanoate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;1-isocyano-4-(4-prop-2-enylsulfanylphenoxy)benzene;4-prop-2-enylsulfanylphenol;4-sulfanylphenol;[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methylazanium;chloride
PubChem CID157094757
Molecular FormulaC113H125ClN2O20S9
Molecular Weight2155.29 g/mol
Exact Mass2152.60
IUPAC Nametert-butyl 3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;tert-butyl 3-[4-(4-prop-2-enylsulfanylphenoxy)phenyl]propanoate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;1-isocyano-4-(4-prop-2-enylsulfanylphenoxy)benzene;4-prop-2-enylsulfanylphenol;4-sulfanylphenol;[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methylazanium;chloride
SMILESC=CCSc1ccc(O)cc1.C=CCSc1ccc(Oc2ccc(CCC(=O)OC(C)(C)C)cc2)cc1.CC(C)(C)OC(=O)CCc1ccc(Oc2ccc(S(=O)(=O)CC3CO3)cc2)cc1.CC(C)(C)OC(=O)CCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.Oc1ccc(S)cc1.[C-]#[N+]c1ccc(Oc2ccc(SCC=C)cc2)cc1.[Cl-].[NH3+]Cc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C22H26O6S.C22H26O5S2.C22H26O3S.C16H17NO3S2.C16H13NOS.C9H10OS.C6H6OS.ClH/c1-22(2,3)28-21(23)13-6-16-4-7-17(8-5-16)27-18-9-11-20(12-10-18)29(24,25)15-19-14-26-19;1-22(2,3)27-21(23)13-6-16-4-7-17(8-5-16)26-18-9-11-20(12-10-18)29(24,25)15-19-14-28-19;1-5-16-26-20-13-11-19(12-14-20)24-18-9-6-17(7-10-18)8-15-21(23)25-22(2,3)4;17-9-12-1-3-13(4-2-12)20-14-5-7-16(8-6-14)22(18,19)11-15-10-21-15;1-3-12-19-16-10-8-15(9-11-16)18-14-6-4-13(17-2)5-7-14;1-2-7-11-9-5-3-8(10)4-6-9;7-5-1-3-6(8)4-2-5;/h2*4-5,7-12,19H,6,13-15H2,1-3H3;5-7,9-14H,1,8,15-16H2,2-4H3;1-8,15H,9-11,17H2;3-11H,1,12H2;2-6,10H,1,7H2;1-4,7-8H;1H
InChIKeyVICYDCYACMCGJH-UHFFFAOYSA-N
XLogP23.37
TPSA312.46 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds38
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002155.29
LogP ≤ 523.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl 3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;tert-butyl 3-[4-(4-prop-2-enylsulfanylphenoxy)phenyl]propanoate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;1-isocyano-4-(4-prop-2-enylsulfanylphenoxy)benzene;4-prop-2-enylsulfanylphenol;4-sulfanylphenol;[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methylazanium;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;tert-butyl 3-[4-(4-prop-2-enylsulfanylphenoxy)phenyl]propanoate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;1-isocyano-4-(4-prop-2-enylsulfanylphenoxy)benzene;4-prop-2-enylsulfanylphenol;4-sulfanylphenol;[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methylazanium;chloride?
The IUPAC name of tert-butyl 3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;tert-butyl 3-[4-(4-prop-2-enylsulfanylphenoxy)phenyl]propanoate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;1-isocyano-4-(4-prop-2-enylsulfanylphenoxy)benzene;4-prop-2-enylsulfanylphenol;4-sulfanylphenol;[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methylazanium;chloride (CID 157094757) is tert-butyl 3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;tert-butyl 3-[4-(4-prop-2-enylsulfanylphenoxy)phenyl]propanoate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;1-isocyano-4-(4-prop-2-enylsulfanylphenoxy)benzene;4-prop-2-enylsulfanylphenol;4-sulfanylphenol;[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methylazanium;chloride.
What is the SMILES notation for tert-butyl 3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;tert-butyl 3-[4-(4-prop-2-enylsulfanylphenoxy)phenyl]propanoate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;1-isocyano-4-(4-prop-2-enylsulfanylphenoxy)benzene;4-prop-2-enylsulfanylphenol;4-sulfanylphenol;[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methylazanium;chloride?
The canonical SMILES for tert-butyl 3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;tert-butyl 3-[4-(4-prop-2-enylsulfanylphenoxy)phenyl]propanoate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;1-isocyano-4-(4-prop-2-enylsulfanylphenoxy)benzene;4-prop-2-enylsulfanylphenol;4-sulfanylphenol;[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methylazanium;chloride is C=CCSc1ccc(O)cc1.C=CCSc1ccc(Oc2ccc(CCC(=O)OC(C)(C)C)cc2)cc1.CC(C)(C)OC(=O)CCc1ccc(Oc2ccc(S(=O)(=O)CC3CO3)cc2)cc1.CC(C)(C)OC(=O)CCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.Oc1ccc(S)cc1.[C-]#[N+]c1ccc(Oc2ccc(SCC=C)cc2)cc1.[Cl-].[NH3+]Cc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of tert-butyl 3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;tert-butyl 3-[4-(4-prop-2-enylsulfanylphenoxy)phenyl]propanoate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;1-isocyano-4-(4-prop-2-enylsulfanylphenoxy)benzene;4-prop-2-enylsulfanylphenol;4-sulfanylphenol;[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methylazanium;chloride?
The InChIKey is VICYDCYACMCGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6S.C22H26O5S2.C22H26O3S.C16H17NO3S2.C16H13NOS.C9H10OS.C6H6OS.ClH/c1-22(2,3)28-21(23)13-6-16-4-7-17(8-5-16)27-18-9-11-20(12-10-18)29(24,25)15-19-14-26-19;1-22(2,3)27-21(23)13-6-16-4-7-17(8-5-16)26-18-9-11-20(12-10-18)29(24,25)15-19-14-28-19;1-5-16-26-20-13-11-19(12-14-20)24-18-9-6-17(7-10-18)8-15-21(23)25-22(2,3)4;17-9-12-1-3-13(4-2-12)20-14-5-7-16(8-6-14)22(18,19)11-15-10-21-15;1-3-12-19-16-10-8-15(9-11-16)18-14-6-4-13(17-2)5-7-14;1-2-7-11-9-5-3-8(10)4-6-9;7-5-1-3-6(8)4-2-5;/h2*4-5,7-12,19H,6,13-15H2,1-3H3;5-7,9-14H,1,8,15-16H2,2-4H3;1-8,15H,9-11,17H2;3-11H,1,12H2;2-6,10H,1,7H2;1-4,7-8H;1H.
What are the key properties of tert-butyl 3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;tert-butyl 3-[4-(4-prop-2-enylsulfanylphenoxy)phenyl]propanoate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;1-isocyano-4-(4-prop-2-enylsulfanylphenoxy)benzene;4-prop-2-enylsulfanylphenol;4-sulfanylphenol;[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methylazanium;chloride?
tert-butyl 3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;tert-butyl 3-[4-(4-prop-2-enylsulfanylphenoxy)phenyl]propanoate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;1-isocyano-4-(4-prop-2-enylsulfanylphenoxy)benzene;4-prop-2-enylsulfanylphenol;4-sulfanylphenol;[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methylazanium;chloride has a molecular weight of 2155.29 g/mol, XLogP of 23.37, 38 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;tert-butyl 3-[4-(4-prop-2-enylsulfanylphenoxy)phenyl]propanoate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate;1-isocyano-4-(4-prop-2-enylsulfanylphenoxy)benzene;4-prop-2-enylsulfanylphenol;4-sulfanylphenol;[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methylazanium;chloride is sourced from PubChem (CID 157094757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).